CID 467299

Epigallocatechin 3,5,-di-o-gallate

Structural Information

Molecular Formula
C29H22O15
SMILES
C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O
InChI
InChI=1S/C29H22O15/c30-13-7-21-14(22(8-13)43-28(40)11-3-17(33)25(38)18(34)4-11)9-23(27(42-21)10-1-15(31)24(37)16(32)2-10)44-29(41)12-5-19(35)26(39)20(36)6-12/h1-8,23,27,30-39H,9H2/t23-,27-/m1/s1
InChIKey
RKUDRJTZBDEGNP-YIXXDRMTSA-N
Compound name
[(2R,3R)-7-hydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

53
Patents

610.0959 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.10318 231.3
[M+Na]+ 633.08512 238.2
[M-H]- 609.08862 230.8
[M+NH4]+ 628.12972 234.4
[M+K]+ 649.05906 229.9
[M+H-H2O]+ 593.09316 218.2
[M+HCOO]- 655.09410 236.4
[M+CH3COO]- 669.10975 240.4
[M+Na-2H]- 631.07057 253.5
[M]+ 610.09535 249.5
[M]- 610.09645 249.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe